General Information of the Compound
| Compound ID |
CP0100962
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| Compound Name |
7-[2-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenoxy]-N-hydroxyheptanamide
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| Structure |
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| Formula |
C34H38N2O10
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| Molecular Weight |
634.682
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| Canonical SMILES |
COc1cc(cc(OC)c1O)[C@H]1[C@@H]2[C@H](COC2=O)[C@H](Nc2ccccc2OCCCCCCC(=O)NO)c2cc3OCOc3cc12
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| InChI |
InChI=1S/C34H38N2O10/c1-41-27-13-19(14-28(42-2)33(27)38)30-20-15-25-26(46-18-45-25)16-21(20)32(22-17-44-34(39)31(22)30)35-23-9-6-7-10-24(23)43-12-8-4-3-5-11-29(37)36-40/h6-7,9-10,13-16,22,30-32,35,38,40H,3-5,8,11-12,17-18H2,1-2H3,(H,36,37)/t22-,30+,31-,32+/m0/s1
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| InChIKey |
MANNQXGOGDCTLP-KCZUQOQJSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00991, Histone deacetylase 1
Protein ID: PT00995, Histone deacetylase 3
Protein ID: PT01213, Histone deacetylase 6